Fig. 15

The overall structure of CXCR4 (dimer) and the CXCR4 binding site (groove) for CXCL12, and the inhibitors binding pocket as well as a close view of the studied ligands interactions in the CXCR4 binding pocket; a. A1, b. ITD and c. AMD3100. Green dashes represent salt bridges, velvet dashes represent π- π electrostatic interactions, orange dashes represent π- cation and π- anion interactions, yellow dashes represent conventional hydrogen bonds, and light blue dashes represent halogen bonds